1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

C25H19F4N3O3S2 — CID 129194241

About 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 129194241) has the molecular formula C25H19F4N3O3S2 and a molecular weight of 549.57 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
• PubChem CID: 129194241
• Molecular Formula: C25H19F4N3O3S2
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.08
• IUPAC Name: 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccc(-c3cncs3)cn1)C2)C(F)(F)F
• InChI: InChI=1S/C25H19F4N3O3S2/c26-19-4-6-22(32-37(33,34)25(27,28)29)21(10-19)16-1-2-17-7-15(13-35-23(17)9-16)8-20-5-3-18(11-31-20)24-12-30-14-36-24/h1-6,9-12,14-15,32H,7-8,13H2/t15-/m0/s1
• InChIKey: HDDGFCPFNMVBQW-HNNXBMFYSA-N
• XLogP: 6.07
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 129194241) is 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccc(-c3cncs3)cn1)C2)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?

The InChIKey is HDDGFCPFNMVBQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H19F4N3O3S2/c26-19-4-6-22(32-37(33,34)25(27,28)29)21(10-19)16-1-2-17-7-15(13-35-23(17)9-16)8-20-5-3-18(11-31-20)24-12-30-14-36-24/h1-6,9-12,14-15,32H,7-8,13H2/t15-/m0/s1.

What are the key properties of 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?

1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 549.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[4-fluoro-2-[(3S)-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 129194241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).